First-principles conductance of nanoscale junctions from the polarizability of finite systems

TY - JOUR

T1 - First-principles conductance of nanoscale junctions from the polarizability of finite systems

AU - Verstraete, Matthieu J.

AU - Bokes, P.

AU - Godby, R. W.

PY - 2009/3/28

Y1 - 2009/3/28

N2 - A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab initio electronic structure methods that make use of the periodic supercell technique and applied to realistic models of metallic wires and break junctions of sodium and gold. The method is systematically controllable and convergeable and can be straightforwardly extended to include more complex processes and interactions. Important issues, about the order in which the thermodynamic and static (small field) limits are taken, are clarified, and characterized further through comparisons to model systems.

AB - A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab initio electronic structure methods that make use of the periodic supercell technique and applied to realistic models of metallic wires and break junctions of sodium and gold. The method is systematically controllable and convergeable and can be straightforwardly extended to include more complex processes and interactions. Important issues, about the order in which the thermodynamic and static (small field) limits are taken, are clarified, and characterized further through comparisons to model systems.

KW - ab initio calculations

KW - electric admittance

KW - gold

KW - nanocontacts

KW - sodium

KW - thermodynamic properties

KW - PSEUDOPOTENTIALS

KW - TRANSPORT

UR - http://www.scopus.com/inward/record.url?scp=63649110815&partnerID=8YFLogxK

U2 - 10.1063/1.3096912

DO - 10.1063/1.3096912

M3 - Article

SN - 0021-9606

VL - 130

SP - 1

EP - 8

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 12

M1 - 124715

ER -